tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H37NO6 — CID 102246928

About tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102246928) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 102246928
• Molecular Formula: C25H37NO6
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.26
• IUPAC Name: tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: COc1ccc([C@@H](OC(C)=O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1CC=C(C)C
• InChI: InChI=1S/C25H37NO6/c1-16(2)10-11-18-14-19(12-13-21(18)29-9)22(31-17(3)27)20-15-30-25(7,8)26(20)23(28)32-24(4,5)6/h10,12-14,20,22H,11,15H2,1-9H3/t20-,22+/m0/s1
• InChIKey: DJGXGEUBSLIUSE-RBBKRZOGSA-N
• XLogP: 5.18
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102246928) is tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COc1ccc([C@@H](OC(C)=O)[C@@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1CC=C(C)C.

What is the InChIKey of tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is DJGXGEUBSLIUSE-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H37NO6/c1-16(2)10-11-18-14-19(12-13-21(18)29-9)22(31-17(3)27)20-15-30-25(7,8)26(20)23(28)32-24(4,5)6/h10,12-14,20,22H,11,15H2,1-9H3/t20-,22+/m0/s1.

What are the key properties of tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 447.57 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(R)-acetyloxy-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102246928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).